Guo Yao, Li Jian-Fu, Niu Xinrui, Markovits Alexis, Zhang Rui-Qin
Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon Tong, Hong Kong SAR, China.
Phys Chem Chem Phys. 2016 Apr 21;18(15):10594-9. doi: 10.1039/c5cp07425h. Epub 2016 Apr 1.
Based on first-principles calculations of titanium oxide clusters, TinOm (n = 1-4), we reveal the composition dependent reactivity of titanium oxide clusters. Our interesting results include: (1) the reactivity depends on the ratio of O atoms in the clusters, with smaller O ratios associated with higher reactivity; (2) among the different titanium oxide species investigated, the most stable structures are TinO2n, but their reactivities are relatively lower than the clusters with a smaller O atom ratio; moreover, (3) when the O atom ratio is small, the reactivity required to form the Ti-Ti bond is larger than either the Ti-O or O-O bond between two interacting titanium oxide clusters. These results will be useful for designing efficient titanium oxide catalysts, or photocatalysts, in particular, for energy and environmental applications.
基于对氧化钛团簇TinOm（n = 1 - 4）的第一性原理计算，我们揭示了氧化钛团簇的组成依赖性反应活性。我们的有趣结果包括：（1）反应活性取决于团簇中O原子的比例，O比例越小，反应活性越高；（2）在所研究的不同氧化钛物种中，最稳定的结构是TinO2n，但其反应活性相对低于O原子比例较小的团簇；此外，（3）当O原子比例较小时，两个相互作用的氧化钛团簇之间形成Ti - Ti键所需的反应活性大于Ti - O或O - O键。这些结果将有助于设计高效的氧化钛催化剂或光催化剂，特别是用于能源和环境应用。
